3-(2-methylphenyl)propan-1-ol

• ChemBase ID: 236324
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: c1(c(CCCO)cccc1)C
• Canonical SMILES: OCCCc1ccccc1C
• InChI: InChI=1S/C10H14O/c1-9-5-2-3-6-10(9)7-4-8-11/h2-3,5-6,11H,4,7-8H2,1H3
• InChIKey: LZVRTEKMCCIWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)propan-1-ol
• IUPAC Traditional name: 3-(2-methylphenyl)propan-1-ol
• Synonyms: 3-(2-methylphenyl)propan-1-ol

Database IDs

• MDL Number: MFCD09028767
• PubChem SID: 164292234
• PubChem CID: 12368041

CALCULATED PROPERTIES

• Acid pKa: 15.963372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4525473
• LogD (pH = 7.4): 2.4525473
• Log P: 2.4525473
• Molar Refractivity: 47.2711 cm^3
• Polarizability: 18.178106 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%